PubChemLite - 83494-79-5 (C23H25N3O4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(=CO2)C(=O)N(CCC#N)CCN3CCOCC3)C(=O)C4=CC=CC=C41

InChI

InChI=1S/C23H25N3O4/c24-8-3-9-26(11-10-25-12-14-29-15-13-25)23(28)19-16-30-20-7-6-17-4-1-2-5-18(17)22(27)21(19)20/h1-2,4-5,16H,3,6-7,9-15H2

InChIKey

LZGJLHMQLQULIS-UHFFFAOYSA-N

Compound name

N-(2-cyanoethyl)-N-(2-morpholin-4-ylethyl)-2-oxo-6-oxatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	408.19178	194.9
[M+Na]+	430.17372	200.8
[M-H]-	406.17722	201.6
[M+NH4]+	425.21832	203.1
[M+K]+	446.14766	198.6
[M+H-H2O]+	390.18176	180.2
[M+HCOO]-	452.18270	205.9
[M+CH3COO]-	466.19835	201.5
[M+Na-2H]-	428.15917	194.8
[M]+	407.18395	188.4
[M]-	407.18505	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.19178

194.9

[M+Na]+

430.17372

200.8

[M-H]-

406.17722

201.6

[M+NH4]+

425.21832

203.1

[M+K]+

446.14766

198.6

[M+H-H2O]+

390.18176

180.2

[M+HCOO]-

452.18270

205.9

[M+CH3COO]-

466.19835

201.5

[M+Na-2H]-

428.15917

194.8

[M]+

407.18395

188.4

[M]-

407.18505

188.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

83494-79-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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